Hmdb loader

Showing metabocard for PG(i-13:0/i-17:0) (HMDB0116683)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 09:00:45 UTC
Update Date2022-11-30 19:26:43 UTC
HMDB IDHMDB0116683
Secondary Accession NumbersNone
Metabolite Identification
Common NamePG(i-13:0/i-17:0)
DescriptionPG(i-13:0/i-17:0) is a phosphatidylglycerol - a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PG(i-13:0/i-17:0), in particular, consists of one chain of isotridecanoic acid at the C-1 position and one chain of isoheptadecanoic acid at the C-2 position. Phosphatidylglycerol is present at a level of 1-2% in most animal tissues, but it can be the second most abundant phospholipid in lung surfactant (up to 11% of the total). It is well established that the concentration of phosphatidylglycerol increases during fetal development. Phosphatidylglycerol may be present in animal tissues merely as a precursor for cardiolipin synthesis.
Structure
Data?1563873746
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0116683 (PG(i-13:0/i-17:0))

PG(i-13:0/i-17:0)
  Mrv1652309181707352D          

 49 48  0  0  1  0            999 V2000
   14.0374  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624  -24.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6871  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7126  -24.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120  -24.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354  -25.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878  -24.1595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9979  -23.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7775  -24.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0628  -23.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7379  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4131  -23.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0883  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9501  -25.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7261  -23.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9894  -23.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011  -23.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -23.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8693  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4410  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420  -23.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210  -26.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6928  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9786  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090  -26.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 18  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32  6  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
Download

3D MOL for HMDB0116683 (PG(i-13:0/i-17:0))

HMDB0116683
     RDKit          3D
PG(i-13:0/i-17:0)
118117  0  0  0  0  0  0  0  0999 V2000
   12.8527    2.3416    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    1.1371    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111    1.0836    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    1.3911   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    0.2486   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    0.5028   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9016    1.7109   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399    1.5324   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    0.3259   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.0922   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    1.2706    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226    0.9455    1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.2542    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -0.0670   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.0368   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    0.7504    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -0.4844    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -1.0905   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -1.0688    1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -2.2457    1.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3301   -2.1877    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -1.1558    0.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987   -0.9709   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -1.8077   -1.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296    0.2000   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004    0.9432   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6584    0.1023    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6765   -0.4097   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3961    0.7495   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0799    1.5933   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8430    2.7314   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9041    3.6006   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5312    6.9067   -2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5170    5.2137   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -3.4286    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -4.5343    1.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -5.9318    2.3058 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0983   -5.6820    3.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3800   -6.7103    1.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -6.5705    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -7.2860   -0.7015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2197   -7.1616   -2.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -6.6131   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -6.7652    1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144    2.3513    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2426    3.2214    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9222    2.3614    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6751    2.3082   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7546   -0.0303    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1637   -0.6200   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5952    0.6801   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2980   -0.4256   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3323    1.8342   -2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1857    2.4470   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528    1.3881    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464    0.4129   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347   -0.6072   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -0.8391   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164   -0.1952    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6186    2.1390    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    0.7788    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.8567    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -1.1800    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -0.4267    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559    0.0747   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -1.0170   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    1.0770   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    2.0358   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3557   -1.9071    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -3.1841    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182   -0.1040   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    0.9532   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0771    1.8214   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3476    2.1121    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7565    1.0022    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5606    2.2032   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0607    4.3421   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6032    5.2984   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5842    6.1070   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0116683 (PG(i-13:0/i-17:0))

PG(i-13:0/i-17:0)
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M  END
> <DATABASE_ID>
HMDB0116683

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H71O10P/c1-31(2)23-19-15-11-8-6-5-7-9-13-18-22-26-36(40)46-34(30-45-47(41,42)44-28-33(38)27-37)29-43-35(39)25-21-17-14-10-12-16-20-24-32(3)4/h31-34,37-38H,5-30H2,1-4H3,(H,41,42)/t33-,34+/m0/s1

> <INCHI_KEY>
TYCJDXRBDYDXAL-SZAHLOSFSA-N

> <FORMULA>
C36H71O10P

> <MOLECULAR_WEIGHT>
694.928

> <EXACT_MASS>
694.478485484

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.85840863490228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
9.732815052000003

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
186.0021

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0116683 (PG(i-13:0/i-17:0))

HMDB0116683
     RDKit          3D
PG(i-13:0/i-17:0)
118117  0  0  0  0  0  0  0  0999 V2000
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    5.6186    2.1390    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    0.7788    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.8567    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -1.1800    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -0.4267    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559    0.0747   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -1.0170   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    1.0770   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    2.0358   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    1.6083    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    0.7473    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -2.5211    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -1.9071    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -3.1841    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182   -0.1040   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    0.9532   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0771    1.8214   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    1.3489    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203   -0.7732    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1479    0.7158    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -1.0534   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918   -1.0608    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1495    0.2589   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752    1.3530   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3476    2.1121    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7565    1.0022    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5606    2.2032   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3632    3.2844    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1187    3.9313   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2789    3.0295   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0607    4.3421   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6032    5.2984   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5842    6.1070   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5984    7.4939   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8215    6.3939   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3476    7.4577   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6245    5.1443    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7311    4.2644   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2885    5.9946   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -3.6310    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -3.2097    2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -6.7836    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -7.0652   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -5.4861   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -8.3430   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -8.0498   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -7.1122   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -5.5371   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -7.4726    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 47118  1  0
M  END
Download

PDB for HMDB0116683 (PG(i-13:0/i-17:0))

HEADER    PROTEIN                                 18-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(i-13:0/i-17:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-17         0                                  
HETATM    1  C   UNK     0      26.203 -45.098   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.943 -45.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.683 -45.098   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      27.464 -45.825   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      22.422 -45.825   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      23.959 -47.281   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      28.724 -45.098   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      27.996 -43.837   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      29.451 -46.358   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      29.984 -44.370   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      31.244 -45.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.504 -44.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.765 -45.098   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      26.040 -47.336   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      34.955 -44.302   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      33.580 -43.091   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      31.362 -43.091   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.089 -45.055   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.089 -43.615   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.756 -45.827   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.423 -45.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.090 -45.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.756 -45.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.423 -45.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.090 -45.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.757 -45.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.424 -45.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.091 -45.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.758 -45.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.425 -45.827   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.425 -44.287   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.626 -48.051   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.626 -49.491   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.293 -47.279   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.960 -48.051   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.627 -47.279   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.294 -48.051   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.961 -47.279   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.628 -48.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.295 -47.279   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.961 -48.051   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.628 -47.279   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.295 -48.051   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.962 -47.279   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.629 -48.051   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.296 -47.279   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.963 -48.051   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.630 -47.279   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.630 -48.819   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6   14    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   18                                                       
CONECT    6    2   32                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   16   17   13                                             
CONECT   13   12   15                                                       
CONECT   14    2                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    6   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END
Download

3D PDB for HMDB0116683 (PG(i-13:0/i-17:0))

COMPND    HMDB0116683
HETATM    1  C1  UNL     1      12.853   2.342   1.584  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.983   1.137   1.196  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.911   1.084   2.296  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.325   1.391  -0.145  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.466   0.249  -0.578  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.786   0.503  -1.900  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.902   1.711  -1.858  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.840   1.532  -0.801  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.012   0.326  -1.144  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.966   0.092  -0.096  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.053   1.271   0.028  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.023   0.946   1.123  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.232  -0.254   0.741  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.457  -0.067  -0.543  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.455   1.037  -0.458  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.463   0.750   0.618  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.328  -0.484   0.382  1.00  0.00           C  
HETATM   18  O1  UNL     1      -0.298  -1.090  -0.721  1.00  0.00           O  
HETATM   19  O2  UNL     1      -1.153  -1.069   1.342  1.00  0.00           O  
HETATM   20  C18 UNL     1      -1.891  -2.246   1.078  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.330  -2.188   1.445  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.978  -1.156   0.776  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.099  -0.971  -0.568  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.578  -1.808  -1.334  1.00  0.00           O  
HETATM   25  C21 UNL     1      -4.830   0.200  -1.122  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.600   0.943  -0.067  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.658   0.102   0.588  1.00  0.00           C  
HETATM   28  C24 UNL     1      -7.677  -0.410  -0.359  1.00  0.00           C  
HETATM   29  C25 UNL     1      -8.396   0.750  -1.041  1.00  0.00           C  
HETATM   30  C26 UNL     1      -9.080   1.593  -0.021  1.00  0.00           C  
HETATM   31  C27 UNL     1      -9.843   2.731  -0.713  1.00  0.00           C  
HETATM   32  C28 UNL     1      -8.904   3.601  -1.446  1.00  0.00           C  
HETATM   33  C29 UNL     1      -9.433   4.766  -2.212  1.00  0.00           C  
HETATM   34  C30 UNL     1     -10.163   5.767  -1.399  1.00  0.00           C  
HETATM   35  C31 UNL     1     -10.531   6.907  -2.384  1.00  0.00           C  
HETATM   36  C32 UNL     1     -11.517   5.214  -0.968  1.00  0.00           C  
HETATM   37  C33 UNL     1      -1.296  -3.429   1.871  1.00  0.00           C  
HETATM   38  O5  UNL     1      -2.084  -4.534   1.533  1.00  0.00           O  
HETATM   39  P1  UNL     1      -1.584  -5.932   2.306  1.00  0.00           P  
HETATM   40  O6  UNL     1      -1.098  -5.682   3.726  1.00  0.00           O  
HETATM   41  O7  UNL     1      -2.971  -6.924   2.466  1.00  0.00           O  
HETATM   42  O8  UNL     1      -0.380  -6.710   1.439  1.00  0.00           O  
HETATM   43  C34 UNL     1      -0.641  -6.571   0.080  1.00  0.00           C  
HETATM   44  C35 UNL     1       0.453  -7.286  -0.702  1.00  0.00           C  
HETATM   45  O9  UNL     1       0.220  -7.162  -2.079  1.00  0.00           O  
HETATM   46  C36 UNL     1       1.766  -6.613  -0.338  1.00  0.00           C  
HETATM   47  O10 UNL     1       1.943  -6.765   1.043  1.00  0.00           O  
HETATM   48  H1  UNL     1      13.814   2.351   1.051  1.00  0.00           H  
HETATM   49  H2  UNL     1      12.243   3.221   1.240  1.00  0.00           H  
HETATM   50  H3  UNL     1      12.922   2.361   2.683  1.00  0.00           H  
HETATM   51  H4  UNL     1      12.535   0.198   1.230  1.00  0.00           H  
HETATM   52  H5  UNL     1      10.247   1.993   2.229  1.00  0.00           H  
HETATM   53  H6  UNL     1      10.273   0.195   2.178  1.00  0.00           H  
HETATM   54  H7  UNL     1      11.385   1.058   3.295  1.00  0.00           H  
HETATM   55  H8  UNL     1      12.094   1.607  -0.915  1.00  0.00           H  
HETATM   56  H9  UNL     1      10.675   2.308  -0.017  1.00  0.00           H  
HETATM   57  H10 UNL     1       9.755  -0.030   0.200  1.00  0.00           H  
HETATM   58  H11 UNL     1      11.164  -0.620  -0.759  1.00  0.00           H  
HETATM   59  H12 UNL     1      10.595   0.680  -2.675  1.00  0.00           H  
HETATM   60  H13 UNL     1       9.298  -0.426  -2.233  1.00  0.00           H  
HETATM   61  H14 UNL     1       8.332   1.834  -2.828  1.00  0.00           H  
HETATM   62  H15 UNL     1       9.464   2.657  -1.760  1.00  0.00           H  
HETATM   63  H16 UNL     1       7.186   2.447  -0.748  1.00  0.00           H  
HETATM   64  H17 UNL     1       8.353   1.388   0.174  1.00  0.00           H  
HETATM   65  H18 UNL     1       6.546   0.413  -2.147  1.00  0.00           H  
HETATM   66  H19 UNL     1       7.635  -0.607  -1.187  1.00  0.00           H  
HETATM   67  H20 UNL     1       5.416  -0.839  -0.417  1.00  0.00           H  
HETATM   68  H21 UNL     1       6.416  -0.195   0.888  1.00  0.00           H  
HETATM   69  H22 UNL     1       4.491   1.500  -0.875  1.00  0.00           H  
HETATM   70  H23 UNL     1       5.619   2.139   0.431  1.00  0.00           H  
HETATM   71  H24 UNL     1       4.642   0.779   2.040  1.00  0.00           H  
HETATM   72  H25 UNL     1       3.439   1.857   1.257  1.00  0.00           H  
HETATM   73  H26 UNL     1       3.816  -1.180   0.660  1.00  0.00           H  
HETATM   74  H27 UNL     1       2.484  -0.427   1.554  1.00  0.00           H  
HETATM   75  H28 UNL     1       3.156   0.075  -1.417  1.00  0.00           H  
HETATM   76  H29 UNL     1       1.950  -1.017  -0.747  1.00  0.00           H  
HETATM   77  H30 UNL     1       0.901   1.077  -1.421  1.00  0.00           H  
HETATM   78  H31 UNL     1       1.884   2.036  -0.298  1.00  0.00           H  
HETATM   79  H32 UNL     1      -0.285   1.608   0.621  1.00  0.00           H  
HETATM   80  H33 UNL     1       0.850   0.747   1.650  1.00  0.00           H  
HETATM   81  H34 UNL     1      -1.694  -2.521   0.023  1.00  0.00           H  
HETATM   82  H35 UNL     1      -3.356  -1.907   2.542  1.00  0.00           H  
HETATM   83  H36 UNL     1      -3.772  -3.184   1.279  1.00  0.00           H  
HETATM   84  H37 UNL     1      -5.518  -0.104  -1.923  1.00  0.00           H  
HETATM   85  H38 UNL     1      -4.129   0.953  -1.585  1.00  0.00           H  
HETATM   86  H39 UNL     1      -6.077   1.821  -0.535  1.00  0.00           H  
HETATM   87  H40 UNL     1      -4.877   1.349   0.677  1.00  0.00           H  
HETATM   88  H41 UNL     1      -6.220  -0.773   1.129  1.00  0.00           H  
HETATM   89  H42 UNL     1      -7.148   0.716   1.381  1.00  0.00           H  
HETATM   90  H43 UNL     1      -7.183  -1.053  -1.145  1.00  0.00           H  
HETATM   91  H44 UNL     1      -8.392  -1.061   0.185  1.00  0.00           H  
HETATM   92  H45 UNL     1      -9.150   0.259  -1.735  1.00  0.00           H  
HETATM   93  H46 UNL     1      -7.675   1.353  -1.619  1.00  0.00           H  
HETATM   94  H47 UNL     1      -8.348   2.112   0.650  1.00  0.00           H  
HETATM   95  H48 UNL     1      -9.757   1.002   0.629  1.00  0.00           H  
HETATM   96  H49 UNL     1     -10.561   2.203  -1.393  1.00  0.00           H  
HETATM   97  H50 UNL     1     -10.363   3.284   0.116  1.00  0.00           H  
HETATM   98  H51 UNL     1      -8.119   3.931  -0.690  1.00  0.00           H  
HETATM   99  H52 UNL     1      -8.279   3.029  -2.198  1.00  0.00           H  
HETATM  100  H53 UNL     1     -10.061   4.342  -3.040  1.00  0.00           H  
HETATM  101  H54 UNL     1      -8.603   5.298  -2.769  1.00  0.00           H  
HETATM  102  H55 UNL     1      -9.584   6.107  -0.553  1.00  0.00           H  
HETATM  103  H56 UNL     1      -9.598   7.494  -2.527  1.00  0.00           H  
HETATM  104  H57 UNL     1     -10.821   6.394  -3.325  1.00  0.00           H  
HETATM  105  H58 UNL     1     -11.348   7.458  -1.904  1.00  0.00           H  
HETATM  106  H59 UNL     1     -11.625   5.144   0.119  1.00  0.00           H  
HETATM  107  H60 UNL     1     -11.731   4.264  -1.466  1.00  0.00           H  
HETATM  108  H61 UNL     1     -12.289   5.995  -1.270  1.00  0.00           H  
HETATM  109  H62 UNL     1      -0.256  -3.631   1.538  1.00  0.00           H  
HETATM  110  H63 UNL     1      -1.357  -3.210   2.954  1.00  0.00           H  
HETATM  111  H64 UNL     1      -3.579  -6.784   1.688  1.00  0.00           H  
HETATM  112  H65 UNL     1      -1.595  -7.065  -0.170  1.00  0.00           H  
HETATM  113  H66 UNL     1      -0.641  -5.486  -0.128  1.00  0.00           H  
HETATM  114  H67 UNL     1       0.539  -8.343  -0.389  1.00  0.00           H  
HETATM  115  H68 UNL     1       0.276  -8.050  -2.523  1.00  0.00           H  
HETATM  116  H69 UNL     1       2.559  -7.112  -0.935  1.00  0.00           H  
HETATM  117  H70 UNL     1       1.654  -5.537  -0.582  1.00  0.00           H  
HETATM  118  H71 UNL     1       2.617  -7.473   1.244  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4   51
CONECT    3   52   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   37   81
CONECT   21   22   82   83
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34   35   36  102
CONECT   35  103  104  105
CONECT   36  106  107  108
CONECT   37   38  109  110
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  111
CONECT   42   43
CONECT   43   44  112  113
CONECT   44   45   46  114
CONECT   45  115
CONECT   46   47  116  117
CONECT   47  118
END
Download

SMILES for HMDB0116683 (PG(i-13:0/i-17:0))

[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
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INCHI for HMDB0116683 (PG(i-13:0/i-17:0))

InChI=1S/C36H71O10P/c1-31(2)23-19-15-11-8-6-5-7-9-13-18-22-26-36(40)46-34(30-45-47(41,42)44-28-33(38)27-37)29-43-35(39)25-21-17-14-10-12-16-20-24-32(3)4/h31-34,37-38H,5-30H2,1-4H3,(H,41,42)/t33-,34+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isotridecanoyl-2-isoheptadecanoyl-sn-glycero-3-phospho-(1'-glycerol)HMDB
1-Isotridecanoyl-2-isoheptadecanoyl-sn-glycero-3-phosphoglycerolHMDB
PG(30:0)HMDB
Phosphatidylglycerol(i-13:0/i-17:0)HMDB
Phosphatidylglycerol(30:0)HMDB
GPG(30:0)HMDB
GPG(I-13:0/I-17:0)HMDB
[(2S)-2,3-Dihydroxypropoxy][(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propoxy]phosphinateHMDB
PG(i-13:0/i-17:0)SMPDB
Chemical FormulaC36H71O10P
Average Molecular Weight694.928
Monoisotopic Molecular Weight694.478485484
IUPAC Name[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propoxy]phosphinic acid
Traditional Name(2S)-2,3-dihydroxypropoxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C36H71O10P/c1-31(2)23-19-15-11-8-6-5-7-9-13-18-22-26-36(40)46-34(30-45-47(41,42)44-28-33(38)27-37)29-43-35(39)25-21-17-14-10-12-16-20-24-32(3)4/h31-34,37-38H,5-30H2,1-4H3,(H,41,42)/t33-,34+/m0/s1
InChI KeyTYCJDXRBDYDXAL-SZAHLOSFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoglycerols
Direct ParentPhosphatidylglycerols
Alternative Parents
Substituents
  • 1,2-diacylglycerophosphoglycerol
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.79ALOGPS
logP9.73ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area148.82 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity186 m³·mol⁻¹ChemAxon
Polarizability82.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+261.99331661259
DarkChem[M-H]-248.85231661259
DeepCCS[M+H]+267.08530932474
DeepCCS[M-H]-264.96530932474
DeepCCS[M-2H]-298.20730932474
DeepCCS[M+Na]+272.99930932474
AllCCS[M+H]+271.732859911
AllCCS[M+H-H2O]+271.432859911
AllCCS[M+NH4]+272.032859911
AllCCS[M+Na]+272.032859911
AllCCS[M-H]-257.432859911
AllCCS[M+Na-2H]-263.332859911
AllCCS[M+HCOO]-269.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.10.96 minutes32390414
Predicted by Siyang on May 30, 202225.4214 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.27 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4731.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid295.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid304.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid177.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid887.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1453.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1246.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)129.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2524.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1000.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2570.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1009.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid641.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate329.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA431.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PG(i-13:0/i-17:0)[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C4344.2Standard polar33892256
PG(i-13:0/i-17:0)[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C4181.3Standard non polar33892256
PG(i-13:0/i-17:0)[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C4700.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/i-17:0) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/i-17:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/i-17:0) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/i-17:0) GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/i-17:0) GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/i-17:0) GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/i-17:0) GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/i-17:0) GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(i-13:0/i-17:0) GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/i-17:0) 10V, Positive-QTOFsplash10-004j-4470619000-cc1b7be4e2ac4740b3662019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/i-17:0) 20V, Positive-QTOFsplash10-004i-7791524000-a3801c56a97909ab16522019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/i-17:0) 40V, Positive-QTOFsplash10-0ab9-9360051000-c6d8b91aa1cb6eb8cc322019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/i-17:0) 10V, Negative-QTOFsplash10-044m-1590305000-82a02468170b67bd085e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/i-17:0) 20V, Negative-QTOFsplash10-03fr-7790202000-ab298cd45ae512bc6c7f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/i-17:0) 40V, Negative-QTOFsplash10-004i-9120000000-b928b5ba5687e7b9dd322019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/i-17:0) 10V, Negative-QTOFsplash10-0006-0000009000-30f9d03e3554930addd42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/i-17:0) 20V, Negative-QTOFsplash10-0296-0090304000-889cc41ab8a5b4c20a762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-13:0/i-17:0) 40V, Negative-QTOFsplash10-0296-0190304000-d6587a7a5ebba29911b52021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74878395
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131823316
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.